1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one

C11H9NO — CID 116596892

IUPAC1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)C1Cc2ccccc2N1
InChIInChI=1S/C11H9NO/c1-2-11(13)10-7-8-5-3-4-6-9(8)12-10/h1,3-6,10,12H,7H2
InChIKeyUWSDPNJDZVQSRJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.23
Rot. Bonds1

About 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one

1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one (PubChem CID 116596892) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one
PubChem CID116596892
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)C1Cc2ccccc2N1
InChIInChI=1S/C11H9NO/c1-2-11(13)10-7-8-5-3-4-6-9(8)12-10/h1,3-6,10,12H,7H2
InChIKeyUWSDPNJDZVQSRJ-UHFFFAOYSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2,3-dihydro-1H-indol-2-yl)methanone
CID 174436301
2,3-dihydro-1H-indole-2-carboxylic acid;methanol
CID 174391428
N-hydroxy-2,3-dihydro-1H-indole-2-carboxamide
CID 77014605
[(2S)-2,3-dihydro-1H-indol-2-yl]-pyrrolidin-1-ylmethanone
CID 61148628
N,N-dimethyl-2,3-dihydro-1H-indole-2-carboxamide
CID 18184482
1-[(2S)-2,3-dihydro-1H-indol-2-yl]propan-1-one
CID 67580634
(2S)-N-pent-4-yn-2-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 104864201
(4-chlorophenyl)-(2,3-dihydro-1H-indol-2-yl)methanone
CID 116596841
[(2S)-2,3-dihydro-1H-indol-2-yl]-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220795
(2S)-N-(2,3-dichlorophenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61148394
N-piperidin-1-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 83022174
(2S)-N-piperidin-1-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 83020881

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one?
The IUPAC name of 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one (CID 116596892) is 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one is C#CC(=O)C1Cc2ccccc2N1.
What is the InChIKey of 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one?
The InChIKey is UWSDPNJDZVQSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-2-11(13)10-7-8-5-3-4-6-9(8)12-10/h1,3-6,10,12H,7H2.
What are the key properties of 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one?
1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one has a molecular weight of 171.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-indol-2-yl)prop-2-yn-1-one is sourced from PubChem (CID 116596892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).